3-[1-(3-bromothiophene-2-carbonyl)piperidin-4-yl]-1,3-oxazinan-2-one

C14H17BrN2O3S — CID 3743346

IUPAC3-[1-(3-bromothiophene-2-carbonyl)piperidin-4-yl]-1,3-oxazinan-2-one
SMILESO=C(c1sccc1Br)N1CCC(N2CCCOC2=O)CC1
InChIInChI=1S/C14H17BrN2O3S/c15-11-4-9-21-12(11)13(18)16-6-2-10(3-7-16)17-5-1-8-20-14(17)19/h4,9-10H,1-3,5-8H2
InChIKeyRJMDCWDYUFITSF-UHFFFAOYSA-N
MW373.27 g/mol
LogP2.96
Rot. Bonds2

About 3-[1-(3-bromothiophene-2-carbonyl)piperidin-4-yl]-1,3-oxazinan-2-one

3-[1-(3-bromothiophene-2-carbonyl)piperidin-4-yl]-1,3-oxazinan-2-one (PubChem CID 3743346) has the molecular formula C14H17BrN2O3S and a molecular weight of 373.27 g/mol. Its IUPAC name is 3-[1-(3-bromothiophene-2-carbonyl)piperidin-4-yl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[1-(3-bromothiophene-2-carbonyl)piperidin-4-yl]-1,3-oxazinan-2-one
PubChem CID3743346
Molecular FormulaC14H17BrN2O3S
Molecular Weight373.27 g/mol
Exact Mass372.01
IUPAC Name3-[1-(3-bromothiophene-2-carbonyl)piperidin-4-yl]-1,3-oxazinan-2-one
SMILESO=C(c1sccc1Br)N1CCC(N2CCCOC2=O)CC1
InChIInChI=1S/C14H17BrN2O3S/c15-11-4-9-21-12(11)13(18)16-6-2-10(3-7-16)17-5-1-8-20-14(17)19/h4,9-10H,1-3,5-8H2
InChIKeyRJMDCWDYUFITSF-UHFFFAOYSA-N
XLogP2.96
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(3-bromothiophene-2-carbonyl)piperidin-4-yl]imidazolidin-2-one
CID 61062075
3-[1-(3-bromothiophene-2-carbonyl)piperidin-4-yl]-4-methyl-1,3-oxazolidin-2-one
CID 5008045
3-[1-(3-ethoxythiophene-2-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3416894
3-[1-(5-bromothiophene-2-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3573996
3-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 110710651
3-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]-1,3-oxazinan-2-one
CID 3254480
(3-bromothiophen-2-yl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562122
(3-bromopyrrolidin-1-yl)-(3-bromothiophen-2-yl)methanone
CID 80677244
(3-bromothiophen-2-yl)-(3-methylpyrrolidin-1-yl)methanone
CID 62613244
(3-bromothiophen-2-yl)-[4-(1-chloroethyl)piperidin-1-yl]methanone
CID 106839081
1-(3-bromothiophene-2-carbonyl)-N'-hydroxypiperidine-4-carboximidamide
CID 77038674
(3-bromothiophen-2-yl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115871811

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromothiophene-2-carbonyl)piperidin-4-yl]-1,3-oxazinan-2-one?
The IUPAC name of 3-[1-(3-bromothiophene-2-carbonyl)piperidin-4-yl]-1,3-oxazinan-2-one (CID 3743346) is 3-[1-(3-bromothiophene-2-carbonyl)piperidin-4-yl]-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[1-(3-bromothiophene-2-carbonyl)piperidin-4-yl]-1,3-oxazinan-2-one?
The canonical SMILES for 3-[1-(3-bromothiophene-2-carbonyl)piperidin-4-yl]-1,3-oxazinan-2-one is O=C(c1sccc1Br)N1CCC(N2CCCOC2=O)CC1.
What is the InChIKey of 3-[1-(3-bromothiophene-2-carbonyl)piperidin-4-yl]-1,3-oxazinan-2-one?
The InChIKey is RJMDCWDYUFITSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3S/c15-11-4-9-21-12(11)13(18)16-6-2-10(3-7-16)17-5-1-8-20-14(17)19/h4,9-10H,1-3,5-8H2.
What are the key properties of 3-[1-(3-bromothiophene-2-carbonyl)piperidin-4-yl]-1,3-oxazinan-2-one?
3-[1-(3-bromothiophene-2-carbonyl)piperidin-4-yl]-1,3-oxazinan-2-one has a molecular weight of 373.27 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromothiophene-2-carbonyl)piperidin-4-yl]-1,3-oxazinan-2-one is sourced from PubChem (CID 3743346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).